1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C19H15F4N5O2 — CID 50994971

IUPAC1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ncn1
InChIInChI=1S/C19H15F4N5O2/c1-24-16-9-17(26-10-25-16)30-15-6-5-13(8-14(15)20)28-18(29)27-12-4-2-3-11(7-12)19(21,22)23/h2-10H,1H3,(H,24,25,26)(H2,27,28,29)
InChIKeyDVLXULKETFKWBZ-UHFFFAOYSA-N
MW421.35 g/mol
LogP5.11
Rot. Bonds5

About 1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 50994971) has the molecular formula C19H15F4N5O2 and a molecular weight of 421.35 g/mol. Its IUPAC name is 1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID50994971
Molecular FormulaC19H15F4N5O2
Molecular Weight421.35 g/mol
Exact Mass421.12
IUPAC Name1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ncn1
InChIInChI=1S/C19H15F4N5O2/c1-24-16-9-17(26-10-25-16)30-15-6-5-13(8-14(15)20)28-18(29)27-12-4-2-3-11(7-12)19(21,22)23/h2-10H,1H3,(H,24,25,26)(H2,27,28,29)
InChIKeyDVLXULKETFKWBZ-UHFFFAOYSA-N
XLogP5.11
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 50994971) is 1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ncn1.
What is the InChIKey of 1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DVLXULKETFKWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5O2/c1-24-16-9-17(26-10-25-16)30-15-6-5-13(8-14(15)20)28-18(29)27-12-4-2-3-11(7-12)19(21,22)23/h2-10H,1H3,(H,24,25,26)(H2,27,28,29).
What are the key properties of 1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 421.35 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 50994971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).